Ethanolic Extracts of Datura innoxia Have Promising Acaricidal Activity against Rhipicephalus microplus as It Blocks the Glutathione S-Transferase Activity of the Target Tick

doi:10.3390/genes14010118

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Title:	Ethanolic Extracts of Datura innoxia Have Promising Acaricidal Activity against Rhipicephalus microplus as It Blocks the Glutathione S-Transferase Activity of the Target Tick
Authors:	Saman, Saman Chen, Chien-Chin Malak, Nosheen Khan, Afshan Nasreen, Nasreen Khan, Adil Niaz, Sadaf Rehman, Gauhar Rodriguez-Vivas, Roger I. I. Cossio-Bayugar, Raquel
Contributors:	Abdul Wali Khan Univ Mardan, Dept Zool Natl Cheng Kung Univ, Coll Biosci & Biotechnol, Dept Biotechnol & Bioind Sci Yi Christian Hosp, Ditmanson Med Fdn Chia, Dept Pathol Chia Nan Univ Pharm & Sci, Dept Cosmet Sci Bacha Khan Univ Charsadda, Dept Zool Univ Autonoma Yucatan, Fac Med Vet & Zootecnia, Dept Salud Anim & Med Prevent Inst Nacl Invest Forestales Agr & Pecuarias INIFAP, Ctr Nacl Invest Disciplinarias Salud Anim & Inocu, Dept Artropodol
Keywords:	Datura innoxia acaricide glutathione S-transferases phytochemicals docking studies tick-borne disease
Date:	2023
Issue Date:	2024-12-24 18:00:10 (UTC+8)
Publisher:	MDPI
Abstract:	Rhipicephalus microplus is a major bovine ectoparasite that negatively impacts the cattle industry. The acaricidal activity of Datura innoxia ethanolic plant extract against R. microplus, compared with trichlorfon, was examined using the adult immersion test (AIT), and larval packet test (LPT). In vitro acaricidal activity of the selected plant extract against R. microplus engorged females was evaluated at different concentrations (2.5, 5, 10, 20, and 40 mg/mL), and was the same for AIT and LPT. It was further supported by in silico molecular docking of D. innoxia's 21 phytochemicals against the R. microplus Glutathione S-transferases (RmGST) protein's three-dimensional (3D) structure predicted by the trRosetta server. The modeled 3D structure was then evaluated and confirmed with PROCHECK, ERRAT, and Verify3D online servers. To predict the binding mechanisms of these compounds, molecular docking was performed using Auto dock Vina software, and molecular dynamic (MD) simulations were used to investigate the protein atom's dynamic motion. D. innoxia has a relatively higher inhibitory effect on oviposition (from 9.81% to 45.37%) and total larval mortality (42.33% at 24 h and 93.67% at 48 h) at 40 mg/mL. Moreover, the docking results showed that the chemicals norapoatropine and 7-Hydroxyhyoscyamine have strong interactions with active site residues of the target protein, with a docking score of -7.3 and -7.0 Kcal/mol, respectively. The current work also provided a computational basis for the inhibitors of Glutathione S-transferases that were studied in this research work, and this new knowledge should aid in creating new and effective acaricidal chemicals. Furthermore, this plant extract's acaricide activity and its effect on oviposition and larval mortality were established in this work for the first time, indicating the possible use of this extract in the management of ticks.
Relation:	Genes, v.14, n.1, Article 118
Appears in Collections:	[Dept. of Cosmetic Science and institute of cosmetic science] Periodical Articles

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